| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985932
Max Phase: Preclinical
Molecular Formula: C44H45FN4O5
Molecular Weight: 728.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3ccc(C)c(F)c3)c3n2CCCC3)c1
Standard InChI: InChI=1S/C44H45FN4O5/c1-29-10-11-33(24-40(29)45)49(32-12-14-35(50)15-13-32)44(52)39-26-42(47-18-6-5-9-41(39)47)38-25-36(53-2)16-17-37(38)43(51)48-27-31-8-4-3-7-30(31)23-34(48)28-46-19-21-54-22-20-46/h3-4,7-8,10-17,24-26,34,50H,5-6,9,18-23,27-28H2,1-2H3/t34-/m0/s1
Standard InChI Key: GUMGBRSCEYDSEE-UMSFTDKQSA-N
Associated Targets(non-human)
Apoptosis regulator Bcl-2 542 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 728.87 | Molecular Weight (Monoisotopic): 728.3374 | AlogP: 7.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 6.56 | CX LogP: 7.27 | CX LogD: 7.20 |
| Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.18 | Np Likeness Score: -1.01 |
References
| 1. (2015) Indolizine compounds, a process for their preparation and pharmaceutical compositions containing them, |
Source
Source(1):